
 CHEMBL1083400

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.6825   -1.1822    2.8730 C   0  0  0  0  0
    4.7610   -0.0695    3.3833 C   0  0  0  0  0
    4.5649   -0.0779    4.8968 C   0  0  0  0  0
    3.3673    0.4241    5.4345 C   0  0  0  0  0
    3.1518    0.4613    6.8175 C   0  0  0  0  0
    4.1377    0.0010    7.6943 C   0  0  0  0  0
    5.3446   -0.4852    7.1738 C   0  0  0  0  0
    5.5574   -0.5159    5.7927 C   0  0  0  0  0
    3.9572    0.0102    9.1688 C   0  0  0  0  0
    4.7679   -0.3839    9.9872 O   0  0  0  0  0
    2.7719    0.5125    9.5468 O   0  0  0  0  0
    5.2390    1.2458    2.9785 N   0  0  0  0  0
    5.1807    1.7159    1.6784 C   0  0  0  0  0
    4.7750    1.0471    0.7415 O   0  0  0  0  0
    5.6405    3.1249    1.5171 C   0  0  0  0  0
    4.9489    4.1217    0.7823 C   0  0  0  0  0
    5.2548    5.4833    0.9902 C   0  0  0  0  0
    6.3654    5.8447    1.7778 C   0  0  0  0  0
    7.1384    4.8502    2.3640 C   0  0  0  0  0
    6.7748    3.5176    2.2570 C   0  0  0  0  0
    8.5229    5.2819    3.2905 Cl  0  0  0  0  0
    4.2673    6.2607    0.3325 C   0  0  0  0  0
    3.4446    5.3945   -0.3380 C   0  0  0  0  0
    3.9742    4.1247   -0.2105 N   0  0  0  0  0
    3.7233    3.1136   -1.2382 C   0  0  0  0  0
    4.7357    3.2365   -2.3611 C   0  0  0  0  0
    5.9369    2.5165   -2.3230 C   0  0  0  0  0
    6.9040    2.6877   -3.3195 C   0  0  0  0  0
    6.6902    3.5822   -4.3782 C   0  0  0  0  0
    5.4850    4.2967   -4.4225 C   0  0  0  0  0
    4.5198    4.1269   -3.4253 C   0  0  0  0  0
    7.7304    3.7920   -5.4515 C   0  0  0  0  0
    7.2585    3.5092   -6.6982 F   0  0  0  0  0
    8.1718    5.0802   -5.5059 F   0  0  0  0  0
    8.8450    3.0244   -5.2936 F   0  0  0  0  0
    5.6725   -1.2290    1.7792 H   0  0  0  0  0
    5.3648   -2.1611    3.2493 H   0  0  0  0  0
    6.7237   -1.0199    3.1729 H   0  0  0  0  0
    3.7819   -0.2240    2.9106 H   0  0  0  0  0
    2.5849    0.7936    4.7702 H   0  0  0  0  0
    2.2112    0.8513    7.1976 H   0  0  0  0  0
    6.1237   -0.8407    7.8471 H   0  0  0  0  0
    6.5128   -0.8899    5.4321 H   0  0  0  0  0
    2.7946    0.4546   10.5257 H   0  0  0  0  0
    5.4817    1.8862    3.7234 H   0  0  0  0  0
    6.6158    6.8929    1.9127 H   0  0  0  0  0
    7.3731    2.7656    2.7678 H   0  0  0  0  0
    4.1807    7.3395    0.3359 H   0  0  0  0  0
    2.6062    5.5871   -0.9956 H   0  0  0  0  0
    2.7123    3.2852   -1.6302 H   0  0  0  0  0
    3.7003    2.1211   -0.8037 H   0  0  0  0  0
    6.1337    1.8236   -1.5061 H   0  0  0  0  0
    7.8327    2.1223   -3.2578 H   0  0  0  0  0
    5.2981    5.0013   -5.2323 H   0  0  0  0  0
    3.6035    4.7117   -3.4768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083400

>  <PubChem CID>
46890660

>  <Formula>
C26H20ClF3N2O3

>  <Molecular Weight>
500.902000

>  <IUPAC Name>
4-[(1S)-1-[[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C3C(=CC(=C2)Cl)C=CN3CC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C3C(=CC(=C2)Cl)C=CN3CC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H20ClF3N2O3/c1-15(17-4-6-18(7-5-17)25(34)35)31-24(33)22-13-21(27)12-19-10-11-32(23(19)22)14-16-2-8-20(9-3-16)26(28,29)30/h2-13,15H,14H2,1H3,(H,31,33)(H,34,35)/t15-/m0/s1

>  <InChI Key>
GRRCVJJBAWZRGZ-HNNXBMFYSA-N

